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Chelist Moleculee
cas:1086-00-6
einecs:
smiles:C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCl
name:1-Chloromethylpyrene
MW:250.722
formula:C17H11Cl
InChi:
InChiKey:
SMARTS:
Other names
1-Chloromethylpyrene

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Tanimoto index:
The algorithm applies nearest neighbor searching that finds molecules similar to the query object. The calculation applies the Tanimoto (or Jaccard) coefficient that is calculated by the following formula in the case of binary fingerprint (bit string) input: T(A,B) = NA&B/(NA+NB-NA&B) where NA and NB are the number of bits set in the bit strings of molecules A and B, respectively, NA&B is the number of bits that are set in both.

Inventory List where this chemical is present

ECVAMes_Positives List (723): ECVAM Ames Positives List: EURL ECVAM Genotoxicity and Carcinogenicity Database of Ames Positive Chemicals (JRC Projects)
Skin Sensitisation (269): Skin Sensitisation Dataset (JRC Projects)